Vibrational Frequencies calculated at CID/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3557 |
3286 |
3.63 |
|
|
|
| 2 |
A1 |
2580 |
2384 |
1154.71 |
|
|
|
| 3 |
A1 |
1240 |
1145 |
157.82 |
|
|
|
| 4 |
A1 |
195 |
180 |
13.71 |
|
|
|
| 5 |
E |
3693 |
3411 |
9.07 |
|
|
|
| 5 |
E |
3693 |
3411 |
9.07 |
|
|
|
| 6 |
E |
1766 |
1631 |
28.13 |
|
|
|
| 6 |
E |
1766 |
1631 |
28.13 |
|
|
|
| 7 |
E |
742 |
685 |
103.83 |
|
|
|
| 7 |
E |
742 |
685 |
103.83 |
|
|
|
| 8 |
E |
249 |
230 |
23.61 |
|
|
|
| 8 |
E |
249 |
230 |
23.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10236.1 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 9455.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.